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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Neuromedin-K receptor' and Ligand = 'BDBM50112179'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
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50n/an/an/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant NK3R by radioligand binding assay


ACS Med Chem Lett 6: 736-40 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00117
BindingDB Entry DOI: 10.7270/Q2TQ639V
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
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60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2348QHC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
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US Patent
60n/an/an/an/an/an/an/an/a



Ogeda SA

US Patent


Assay Description
The affinity of compounds of the invention for the human NK-3 receptor was determined by measuring the ability of compounds of the invention to compe...


US Patent US10836768 (2020)


BindingDB Entry DOI: 10.7270/Q2Z03C74
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
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60n/an/an/an/an/an/an/an/a



BioCryst Pharmaceuticals



Assay Description
Human NK-3: The ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an...


Bioorg Med Chem 17: 3934-58 (2009)


BindingDB Entry DOI: 10.7270/Q2SN0C9W
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
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60n/an/an/an/an/an/a7.4n/a



EUROSCREEN SA

US Patent


Assay Description
The affinity of compounds of the invention for the human NK-3 receptor was determined by measuring the ability of compounds of the invention to compe...


US Patent US9422299 (2016)


BindingDB Entry DOI: 10.7270/Q2GM866C
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
PDB

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60n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2348QHC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
PDB

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US Patent
60n/an/an/an/an/an/a7.4n/a



OGEDA SA

US Patent


Assay Description
The affinity of compounds of the invention for the human NK-3 receptor was determined by measuring the ability of compounds of the invention to compe...


US Patent US10030025 (2018)


BindingDB Entry DOI: 10.7270/Q2B56MSG
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Rattus norvegicus)
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
PDB
MMDB

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573n/an/an/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Binding affinity to rat NK3R


ACS Med Chem Lett 6: 736-40 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00117
BindingDB Entry DOI: 10.7270/Q2TQ639V
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Euroscreen SA

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay


ACS Med Chem Lett 6: 736-40 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00117
BindingDB Entry DOI: 10.7270/Q2TQ639V
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
PDB

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n/an/a 93n/an/an/an/an/an/a



Ogeda SA

US Patent


Assay Description
Changes in intracellular calcium levels are a recognized indicator of G protein-coupled receptor activity. The efficacy of compounds of the invention...


US Patent US10836768 (2020)


BindingDB Entry DOI: 10.7270/Q2Z03C74
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
PDB

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US Patent
n/an/a 93n/an/an/an/an/an/a



EUROSCREEN SA

US Patent


Assay Description
Chinese Hamster Ovary recombinant cells expressing the human NK-3 receptor and a construct that encodes the photoprotein apoaequorin were used for th...


US Patent US9422299 (2016)


BindingDB Entry DOI: 10.7270/Q2GM866C
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50112179
PNG
(CHEMBL3608740 | US10030025, Compound 20 | US108367...)
Show SMILES C[C@H]1N(CCn2c1nnc2-c1nc(C)ns1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
PDB

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n/an/a 93n/an/an/an/an/an/a



OGEDA SA

US Patent


Assay Description
Changes in intracellular calcium levels are a recognized indicator of G protein-coupled receptor activity. The efficacy of compounds of the invention...


US Patent US10030025 (2018)


BindingDB Entry DOI: 10.7270/Q2B56MSG
More data for this
Ligand-Target Pair